Toluene, 3,5-dichloro- C7H6Cl2 structure – Flashcards
Flashcard maker : Robert May
Contents
| Molecular Formula | C7H6Cl2 |
| Average mass | 161.029 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 203.4±20.0 °C at 760 mmHg |
| Flash Point | 79.2±15.3 °C |
| Molar Refractivity | 40.9±0.3 cm3 |
| Polarizability | 16.2±0.5 10-24cm3 |
| Surface Tension | 35.6±3.0 dyne/cm |
| Molar Volume | 129.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 203.4±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.4±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.2±3.0 kJ/mol |
| Flash Point: | 79.2±15.3 °C |
| Index of Refraction: | 1.543 |
| Molar Refractivity: | 40.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.88 |
| ACD/LogD (pH 5.5): | 4.06 |
| ACD/BCF (pH 5.5): | 722.79 |
| ACD/KOC (pH 5.5): | 3873.31 |
| ACD/LogD (pH 7.4): | 4.06 |
| ACD/BCF (pH 7.4): | 722.79 |
| ACD/KOC (pH 7.4): | 3873.31 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.2±0.5 10-24cm3 |
| Surface Tension: | 35.6±3.0 dyne/cm |
| Molar Volume: | 129.6±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.83 Log Kow (Exper. database match) = 3.99 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.26 (Adapted Stein & Brown method) Melting Pt (deg C): 3.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.3 (Modified Grain method) MP (exp database): 26 deg C BP (exp database): 201.5 deg C Subcooled liquid VP: 0.307 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 26.49 log Kow used: 3.99 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.025 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-003 atm-m3/mole Group Method: 4.15E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.400E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (exp database) Log Kaw used: -0.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3607 Biowin2 (Non-Linear Model) : 0.0611 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3553 (weeks-months) Biowin4 (Primary Survey Model) : 3.2162 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3115 Biowin6 (MITI Non-Linear Model): 0.1308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6265 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 40.9 Pa (0.307 mm Hg) Log Koa (Koawin est ): 4.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E-008 Octanol/air (Koa) model: 1.8E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.65E-006 Mackay model : 5.86E-006 Octanol/air (Koa) model: 1.44E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6550 E-12 cm3/molecule-sec Half-Life = 4.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 48.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.26E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 703 Log Koc: 2.847 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.372 (BCF = 235.7) log Kow used: 3.99 (expkow database) Volatilization from Water: Henry LC: 0.00415 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.474 hours Half-Life from Model Lake : 122.5 hours (5.103 days) Removal In Wastewater Treatment: Total removal: 69.79 percent Total biodegradation: 0.17 percent Total sludge adsorption: 22.14 percent Total to Air: 47.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5 96.7 1000 Water 11.1 900 1000 Soil 81.3 1.8e+003 1000 Sediment 2.57 8.1e+003 0 Persistence Time: 729 hr
